Search found 52 matches
- Fri Aug 04, 2017 4:59 am
- Forum: VTSTTools
- Topic: the structure does not converge
- Replies: 7
- Views: 17051
Re: the structure does not converge
Thanks for your reply, as You help me a lot from last year to now. Concerning to the problem, 1. I used POTIM=0.15, however , it did not work. I attach the calculation files in attachments and the picture shows the relationship between energy and steps. Should I use a smaller POTIM? 2.how to judge t...
- Thu Aug 03, 2017 7:25 am
- Forum: VTSTTools
- Topic: the structure does not converge
- Replies: 7
- Views: 17051
Re: the structure does not converge
how about POTIM=0.15?
- Thu Aug 03, 2017 1:16 am
- Forum: VTSTTools
- Topic: the structure does not converge
- Replies: 7
- Views: 17051
the structure does not converge
Hi professor, I prepare to do a calculation than a atom moves in the surface between the two bulk. First, i use Ediff=1e-2, Ediffg=-0.3, IBRION=2, it works well. Second, i use Ediff=1e-5, Ediffg =-0.05, IBRION=2, it works well too. Third, i use Ediff=1e-5, Ediffg =-0.01, IBRION=1, the problem appear...
- Tue Apr 25, 2017 9:42 am
- Forum: VTSTTools
- Topic: the structure cannot converge
- Replies: 3
- Views: 11447
Re: the structure cannot converge
dear professor,
can you teach me how to judge the declining of energy? Is it by E0 in OZICAR?
Thanks for your attention and reply.
can you teach me how to judge the declining of energy? Is it by E0 in OZICAR?
Thanks for your attention and reply.
- Tue Apr 25, 2017 8:59 am
- Forum: VTSTTools
- Topic: the structure cannot converge
- Replies: 3
- Views: 11447
Re: the structure cannot converge
Thanks professor,best wishes for you
- Sun Apr 23, 2017 1:19 am
- Forum: VTSTTools
- Topic: the structure cannot converge
- Replies: 3
- Views: 11447
the structure cannot converge
Dear Professore,
when i did my calculation with ISIF=2 and IBRION=1 to reach ediffg=-0.01, it was hard to converge which had converged by IBRION=2 with the criterion of ediffg=-0.3. Can you give me some suggestions? This troubles me for a long time.
Thanks for attention and reply.
when i did my calculation with ISIF=2 and IBRION=1 to reach ediffg=-0.01, it was hard to converge which had converged by IBRION=2 with the criterion of ediffg=-0.3. Can you give me some suggestions? This troubles me for a long time.
Thanks for attention and reply.
- Sun Mar 19, 2017 3:12 am
- Forum: VTSTTools
- Topic: how to choose parameter of prec
- Replies: 0
- Views: 60302
how to choose parameter of prec
dear professor, i find the results of normal and accurate are not same. therefore, i am wondering about how to choose this parameter. 1.is the prec the same as the one of Structural optimization? 2.for Clneb, the accurate is better than normal? (the manual of vasp says 'PREC=Accurate increases the m...
- Thu Mar 09, 2017 8:50 am
- Forum: VTSTTools
- Topic: charged vacancy
- Replies: 0
- Views: 53519
charged vacancy
as it is hard for charged vacancy to converge, how about doing calculation without setting nelect, then adding the nelect to do the vacancy with charge after the pre-converged structure? Is this method reliable ?
thanks for attention. 0.0
thanks for attention. 0.0
- Thu Mar 09, 2017 3:01 am
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Re: Problems with charged vacancy
still not converge 0.0
- Thu Mar 09, 2017 12:36 am
- Forum: VTSTTools
- Topic: trouble in converge
- Replies: 25
- Views: 51029
Re: trouble in converge
thanks
- Thu Mar 09, 2017 12:29 am
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Re: Problems with charged vacancy
will it make the system harder to converge by reducing ediff? ?
i have do the calculation with IOP=1, which is also helpless.
as for the vacancy without charge, i have never thought this before. but will not it still hard to converge after adding some charge?
i have do the calculation with IOP=1, which is also helpless.
as for the vacancy without charge, i have never thought this before. but will not it still hard to converge after adding some charge?
- Wed Mar 08, 2017 1:07 pm
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Re: Problems with charged vacancy
thanks, i continued my calculation with IOP=7 for a long time, however, it does not converge. can you tell me how to judge whether it can converge or not? ‘(*>﹏<*)′
[attachment=0]neb.rar[/attachment]
[attachment=0]neb.rar[/attachment]
- Wed Mar 08, 2017 5:05 am
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Re: Problems with charged vacancy
yes, .... you are right, i will correct it in the successive calculation, how about doing a rough process with less accurate kpoints ,and switching it to a more accurate one with the converged contcar from the former calculation?
- Wed Mar 08, 2017 4:09 am
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Re: Problems with charged vacancy
dear professor,
i am sure that the kpoints is the same, but it seems the energies differ from each other.....
as for the clneb, i should wait until it converges. But is there a appropriate parameter to improve the performance?
thanks for your attention and response.
i am sure that the kpoints is the same, but it seems the energies differ from each other.....
as for the clneb, i should wait until it converges. But is there a appropriate parameter to improve the performance?
thanks for your attention and response.
- Wed Mar 08, 2017 1:49 am
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 19898
Problems with charged vacancy
dear professor,
when i did the calculation with iop=7 and timestep=0.05, after a long period it still fluctuated at about 0.1-0.5. I do not know how to improve my parameters, can you give me some advice? whether reduce the ediff or timestep will help a lot?[attachment=0]neb.rar[/attachment]
when i did the calculation with iop=7 and timestep=0.05, after a long period it still fluctuated at about 0.1-0.5. I do not know how to improve my parameters, can you give me some advice? whether reduce the ediff or timestep will help a lot?[attachment=0]neb.rar[/attachment]